[Q-e-developers] write out electron-phonon matrix elements when NOT using wanner functions

Paolo Giannozzi p.giannozzi at gmail.com
Wed Oct 7 23:01:11 CEST 2015

It is not clear to me what you mean by "proper implementation". Always
writing everything to file is expensive. One could add an option to write
electron-phonon matrix elements upon request, but I am not sure how useful
it would be. Consider that reading and using those matrix elements may turn
out not be simple: they are written in the basis of irreps, not of simple
atomic displacements


On Tue, Oct 6, 2015 at 9:49 PM, Vigil-Fowler, Derek <
Derek.Vigil-Fowler at nrel.gov> wrote:

> Hi QE developers,
>       My name is Derek Vigil-Fowler, a post-doc at the National Renewable
> Energy Laboratory (NREL) in the US and a former student in the group of
> Steven Louie at Berkeley.
>        I am trying to do some validation of matrix elements output by the
> EPW code, so I would like to be able to write out the el-phonon matrix
> elements from QE. However, I would like to do so without using wannier
> functions. It seems one can only write out the electron-phonon matrix
> elements in QE if one is using wannier functions. It seems like it would be
> easy to write out the matrix elements when not using wannier functions at
> the end of elphel (write the elements of el_ph_mat). Can this option be
> properly implemented? Obviously, I can hack to code to do this, but I
> prefer a proper implementation. I think this is a feature many would like
> since wannier functions can take a while to generate in complex systems.
>          Please let me know if such a development is possible.
> best,
> Derek
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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